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OTAVA-ZINC05237962

 MMsINC code: MMs02591355
Type: Neutral
Formula: C20H18ClN3O2S
SMILES:   Clc1cccc(NC(=O)C(SC=2NC(=O)C=C(N=2)c2ccccc2)C)c1C
InChI:   InChI=1/C20H18ClN3O2S/c1-12-15(21)9-6-10-16(12)22-19(26)13(2)27-20-23-17(11-18(25)24-20)14-7-4-3-5-8-14/h3-11,13H,1-2H3,(H,22,26)(H,23,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.902 g/mol  logS: -6.99954  SlogP: 4.23552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200013  Sterimol/B1: 2.65559  Sterimol/B2: 3.40931  Sterimol/B3: 3.68998
  Sterimol/B4: 8.19028  Sterimol/L: 17.7104 
 
 Surface and Volume Properties
  Accessible surface: 631.702  Positive charged surface: 299.115  Negative charged surface: 332.586  Volume: 359.25
  Hydrophobic surface: 467.063  Hydrophilic surface: 164.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.